[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid

C12H11F6NO3 — CID 87638740

IUPAC[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO3/c1-5(19-10(21)22)9(20)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9,19-20H,1H3,(H,21,22)/t5-,9-/m0/s1
InChIKeyLUXUSCMCPKZILI-CDUCUWFYSA-N
MW331.21 g/mol
LogP3.41
Rot. Bonds3

About [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid (PubChem CID 87638740) has the molecular formula C12H11F6NO3 and a molecular weight of 331.21 g/mol. Its IUPAC name is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
PubChem CID87638740
Molecular FormulaC12H11F6NO3
Molecular Weight331.21 g/mol
Exact Mass331.06
IUPAC Name[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO3/c1-5(19-10(21)22)9(20)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9,19-20H,1H3,(H,21,22)/t5-,9-/m0/s1
InChIKeyLUXUSCMCPKZILI-CDUCUWFYSA-N
XLogP3.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 87601818
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid
CID 53396449
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174207086

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid (CID 87638740) is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid is C[C@H](NC(=O)O)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid?
The InChIKey is LUXUSCMCPKZILI-CDUCUWFYSA-N. The full InChI is InChI=1S/C12H11F6NO3/c1-5(19-10(21)22)9(20)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9,19-20H,1H3,(H,21,22)/t5-,9-/m0/s1.
What are the key properties of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid?
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid has a molecular weight of 331.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 87638740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).